4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C22H29N3O3S — CID 50763960

IUPAC4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H29N3O3S/c1-2-16-11-12-17(21-18-9-5-6-10-19(18)22(26)24-23-21)15-20(16)29(27,28)25-13-7-3-4-8-14-25/h11-12,15H,2-10,13-14H2,1H3,(H,24,26)
InChIKeyMOVYXTPHSCXCMA-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.44
Rot. Bonds4

About 4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 50763960) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID50763960
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C22H29N3O3S/c1-2-16-11-12-17(21-18-9-5-6-10-19(18)22(26)24-23-21)15-20(16)29(27,28)25-13-7-3-4-8-14-25/h11-12,15H,2-10,13-14H2,1H3,(H,24,26)
InChIKeyMOVYXTPHSCXCMA-UHFFFAOYSA-N
XLogP3.44
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 23611945
N-(2,3-dimethylphenyl)-2-ethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 50763892
3-(azepan-1-ylsulfonyl)-4-ethylaniline
CID 43255737
4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 3085913
4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 92702768
N-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 50763944
2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611938
N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611953
N-[4-[[2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]sulfonylamino]phenyl]acetamide
CID 46263626
4-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;methanesulfonic acid
CID 87217845
N-(3-chlorophenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611882
N-[2-chloro-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]acetamide
CID 59825247

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 50763960) is 4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is CCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is MOVYXTPHSCXCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-2-16-11-12-17(21-18-9-5-6-10-19(18)22(26)24-23-21)15-20(16)29(27,28)25-13-7-3-4-8-14-25/h11-12,15H,2-10,13-14H2,1H3,(H,24,26).
What are the key properties of 4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 415.56 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 50763960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).